(E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine

C34H48F3N3 — CID 123772633

IUPAC(E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine
SMILESC=C(C(F)=CC(=CCF)N(C)CCCCC/C=C/CC1=NC(C)CC1C)N1CCC(C2=CCC=C(F)C=C2)CC1
InChIInChI=1S/C34H48F3N3/c1-26-24-27(2)38-34(26)14-9-7-5-6-8-10-21-39(4)32(17-20-35)25-33(37)28(3)40-22-18-30(19-23-40)29-12-11-13-31(36)16-15-29/h7,9,12-13,15-17,25-27,30H,3,5-6,8,10-11,14,18-24H2,1-2,4H3/b9-7+,32-17?,33-25?
InChIKeyFAMDPYTWWVZCLY-BCRDDRTCSA-N
MW555.77 g/mol
LogP8.97
Rot. Bonds14

About (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine

(E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine (PubChem CID 123772633) has the molecular formula C34H48F3N3 and a molecular weight of 555.77 g/mol. Its IUPAC name is (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine.

Molecular Properties

Compound Name(E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine
PubChem CID123772633
Molecular FormulaC34H48F3N3
Molecular Weight555.77 g/mol
Exact Mass555.38
IUPAC Name(E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine
SMILESC=C(C(F)=CC(=CCF)N(C)CCCCC/C=C/CC1=NC(C)CC1C)N1CCC(C2=CCC=C(F)C=C2)CC1
InChIInChI=1S/C34H48F3N3/c1-26-24-27(2)38-34(26)14-9-7-5-6-8-10-21-39(4)32(17-20-35)25-33(37)28(3)40-22-18-30(19-23-40)29-12-11-13-31(36)16-15-29/h7,9,12-13,15-17,25-27,30H,3,5-6,8,10-11,14,18-24H2,1-2,4H3/b9-7+,32-17?,33-25?
InChIKeyFAMDPYTWWVZCLY-BCRDDRTCSA-N
XLogP8.97
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine with MolForge

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Related Compounds

4,4-difluoro-1-methylpiperidine;ethane;(2Z,4E)-3-methylhexa-2,4-diene;3-methyl-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]but-3-en-2-imine;2,3,4-trimethylpent-1-ene
CID 143721870
4-(5-ethenyl-3H-pyrrol-2-yl)-1-(2-fluoroethyl)piperidine
CID 142575265
ethane;(Z)-4-[1-[4-(2-fluoropropan-2-yl)piperidin-1-yl]ethenyl]-N-methylhex-4-en-3-imine;(3Z)-2,4,6-trimethylhepta-1,3,5-triene
CID 145287373
4-(5-ethenyl-3H-pyrrol-2-yl)-1-methylpiperidine
CID 142575190
4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine
CID 142575193

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine?
The IUPAC name of (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine (CID 123772633) is (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine.
What is the SMILES notation for (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine?
The canonical SMILES for (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine is C=C(C(F)=CC(=CCF)N(C)CCCCC/C=C/CC1=NC(C)CC1C)N1CCC(C2=CCC=C(F)C=C2)CC1.
What is the InChIKey of (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine?
The InChIKey is FAMDPYTWWVZCLY-BCRDDRTCSA-N. The full InChI is InChI=1S/C34H48F3N3/c1-26-24-27(2)38-34(26)14-9-7-5-6-8-10-21-39(4)32(17-20-35)25-33(37)28(3)40-22-18-30(19-23-40)29-12-11-13-31(36)16-15-29/h7,9,12-13,15-17,25-27,30H,3,5-6,8,10-11,14,18-24H2,1-2,4H3/b9-7+,32-17?,33-25?.
What are the key properties of (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine?
(E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine has a molecular weight of 555.77 g/mol, XLogP of 8.97, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1,5-difluoro-6-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidin-1-yl]hepta-2,4,6-trien-3-yl]-8-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)-N-methyloct-6-en-1-amine is sourced from PubChem (CID 123772633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).